NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576638 |
2mou   |
19952 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mou
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 289
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 12.8
_Stereo_assign_list.Deassign_count 90
_Stereo_assign_list.Deassign_percentage 31.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 74.565
_Stereo_assign_list.Total_e_high_states 507.216
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 MET QB 284 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 1 MET QG 283 no 40.0 19.5 0.034 0.175 0.141 1 0 yes 1.131 2 3
1 2 ASP QB 199 no 45.0 21.8 0.147 0.675 0.528 4 0 yes 1.457 5 8
1 3 PHE QB 282 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LYS QB 217 yes 100.0 98.8 1.080 1.093 0.013 3 0 no 0.276 0 0
1 4 LYS QD 281 yes 85.0 86.7 0.402 0.464 0.062 1 0 no 0.665 0 3
1 4 LYS QE 280 no 45.0 9.6 0.038 0.393 0.356 1 0 yes 1.814 2 6
1 6 ILE QG 71 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 8 GLN QB 216 no 90.0 85.8 1.904 2.219 0.315 3 0 yes 1.783 2 2
1 8 GLN QG 166 no 90.0 92.6 6.134 6.625 0.492 6 0 yes 1.592 4 7
1 9 GLN QB 279 no 95.0 30.6 0.004 0.014 0.010 1 0 no 0.357 0 0
1 12 GLN QB 278 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLN QG 250 no 85.0 31.8 0.034 0.106 0.072 2 0 no 0.751 0 4
1 13 GLU QB 258 no 100.0 98.0 0.023 0.023 0.000 2 1 no 0.672 0 1
1 13 GLU QG 249 no 60.0 47.4 0.160 0.337 0.178 2 0 no 0.726 0 8
1 14 VAL QG 10 no 95.0 91.9 1.692 1.840 0.148 35 5 no 0.833 0 2
1 15 LEU QB 23 no 55.0 36.1 0.406 1.124 0.718 22 10 yes 1.610 4 19
1 15 LEU QD 8 no 100.0 98.3 4.184 4.257 0.073 37 12 no 0.248 0 0
1 16 GLY QA 277 no 100.0 100.0 0.066 0.066 0.000 1 0 no 0.000 0 0
1 17 TYR QB 257 yes 90.0 64.2 0.787 1.226 0.439 2 1 no 0.861 0 2
1 18 ASN QB 24 no 70.0 56.8 2.232 3.928 1.696 22 11 yes 1.928 3 15
1 19 ARG QB 248 no 95.0 84.8 0.008 0.009 0.001 2 0 no 0.313 0 0
1 19 ARG QD 276 no 45.0 100.0 0.128 0.128 0.000 1 0 no 0.000 0 0
1 19 ARG QG 275 no 70.0 85.4 0.372 0.436 0.064 1 0 yes 1.187 7 8
1 20 ASP QB 215 yes 85.0 70.2 0.542 0.773 0.230 3 0 no 0.896 0 6
1 22 SER QB 247 no 75.0 61.8 0.019 0.031 0.012 2 0 no 0.404 0 0
1 24 TRP QB 274 yes 100.0 99.6 0.798 0.801 0.003 1 0 no 0.223 0 0
1 25 LYS QB 185 no 90.0 64.1 0.047 0.073 0.026 5 0 no 0.290 0 0
1 25 LYS QE 246 no 45.0 16.3 0.169 1.036 0.867 2 0 yes 1.506 7 15
1 25 LYS QG 245 no 65.0 32.0 0.141 0.442 0.301 2 0 no 0.983 0 7
1 26 VAL QG 7 no 65.0 45.4 2.562 5.640 3.078 37 4 yes 2.078 18 39
1 27 VAL QG 145 no 85.0 83.2 5.495 6.604 1.109 7 0 yes 2.296 6 9
1 28 LYS QB 214 no 50.0 100.0 0.202 0.202 0.000 3 0 no 0.037 0 0
1 28 LYS QD 244 no 40.0 31.1 0.311 1.001 0.690 2 0 yes 1.753 7 8
1 28 LYS QE 273 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LYS QG 213 no 75.0 77.1 0.165 0.214 0.049 3 0 no 0.774 0 2
1 30 SER QB 272 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LYS QD 289 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 LYS QE 243 no 100.0 99.4 0.067 0.068 0.000 2 0 no 0.835 0 2
1 33 ILE QG 121 yes 100.0 98.9 3.494 3.531 0.038 8 0 no 0.282 0 0
1 35 VAL QG 39 yes 80.0 78.7 2.211 2.809 0.598 17 4 yes 1.381 5 10
1 36 SER QB 18 yes 75.0 79.4 0.879 1.106 0.228 26 4 no 0.987 0 5
1 37 SER QB 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 271 no 65.0 92.0 0.968 1.052 0.084 1 0 yes 1.238 1 1
1 38 LYS QD 270 yes 80.0 54.4 0.409 0.753 0.344 1 0 yes 1.625 4 4
1 38 LYS QE 269 no 40.0 57.7 0.210 0.364 0.154 1 0 yes 1.427 1 3
1 38 LYS QG 212 no 65.0 55.5 0.972 1.752 0.779 3 0 yes 1.755 5 6
1 40 SER QB 170 no 40.0 60.4 0.368 0.609 0.242 6 1 yes 1.151 1 4
1 41 ARG QB 226 no 70.0 56.4 0.106 0.189 0.082 3 1 no 0.797 0 2
1 41 ARG QD 256 no 25.0 99.6 0.109 0.110 0.000 2 1 no 0.074 0 0
1 42 LYS QB 160 no 60.0 55.5 0.721 1.299 0.578 7 4 yes 1.281 4 8
1 42 LYS QD 159 no 70.0 28.1 0.102 0.363 0.261 7 4 yes 1.288 2 8
1 42 LYS QE 230 no 40.0 25.7 0.072 0.278 0.207 3 2 no 0.994 0 7
1 42 LYS QG 190 no 40.0 99.2 0.018 0.018 0.000 5 4 no 0.485 0 0
1 43 PHE QB 203 no 85.0 81.5 1.052 1.291 0.239 4 1 no 0.378 0 0
1 45 GLY QA 184 no 70.0 85.7 0.136 0.159 0.023 5 0 no 0.452 0 0
1 46 ASN QB 60 no 65.0 61.8 1.856 3.006 1.149 13 1 yes 1.352 10 23
1 47 LEU QB 174 no 85.0 33.8 0.267 0.791 0.524 6 2 no 0.030 0 0
1 47 LEU QD 144 no 100.0 99.8 1.291 1.293 0.002 7 0 no 0.185 0 0
1 48 TYR QB 105 no 90.0 99.9 0.276 0.276 0.000 9 1 no 0.051 0 0
1 49 ARG QB 241 no 90.0 99.6 0.142 0.142 0.001 2 0 no 0.057 0 0
1 49 ARG QG 124 no 75.0 75.8 1.344 1.773 0.429 8 1 yes 1.989 3 4
1 50 VAL QG 54 no 65.0 68.2 2.398 3.518 1.120 15 9 yes 2.143 6 8
1 51 GLU QB 225 yes 100.0 100.0 0.155 0.155 0.000 3 1 no 0.000 0 0
1 51 GLU QG 101 yes 100.0 72.9 1.990 2.731 0.741 10 5 no 0.466 0 0
1 52 GLY QA 183 no 100.0 99.8 0.007 0.007 0.000 5 0 no 0.200 0 0
1 53 ILE QG 182 no 95.0 69.6 0.122 0.175 0.053 5 0 no 0.997 0 1
1 54 ILE QG 49 no 35.0 12.5 0.015 0.124 0.108 15 4 no 0.286 0 0
1 55 PRO QB 288 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 PRO QD 100 no 90.0 89.6 0.631 0.704 0.073 10 4 no 0.726 0 1
1 56 GLU QB 229 no 10.0 93.0 0.007 0.007 0.001 3 2 no 0.101 0 0
1 56 GLU QG 165 no 55.0 84.1 0.886 1.054 0.168 6 0 yes 1.633 7 18
1 58 PRO QB 205 no 100.0 99.4 1.983 1.995 0.012 4 2 no 0.212 0 0
1 58 PRO QD 202 no 80.0 80.6 0.917 1.138 0.221 4 1 no 0.888 0 4
1 58 PRO QG 188 no 95.0 96.9 0.288 0.297 0.009 5 1 no 0.189 0 0
1 60 LYS QB 158 yes 90.0 80.2 1.239 1.545 0.306 7 4 yes 1.061 1 6
1 60 LYS QD 133 no 60.0 46.4 0.875 1.888 1.013 8 3 yes 1.850 11 12
1 60 LYS QE 177 no 50.0 0.2 0.001 0.369 0.368 6 4 no 0.875 0 5
1 60 LYS QG 139 no 65.0 38.3 0.411 1.071 0.660 8 6 yes 1.184 4 5
1 61 LEU QB 169 no 100.0 97.1 0.298 0.307 0.009 6 1 no 0.131 0 0
1 61 LEU QD 15 no 100.0 98.5 39.142 39.747 0.605 29 6 yes 1.393 5 8
1 62 SER QB 240 no 70.0 90.8 0.010 0.012 0.001 2 0 no 0.223 0 0
1 63 ASP QB 147 yes 80.0 44.2 0.361 0.817 0.456 7 1 yes 1.414 4 7
1 64 PHE QB 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 255 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 65 LEU QD 9 no 50.0 11.4 0.362 3.172 2.810 36 4 yes 2.022 11 40
1 66 TYR QB 224 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 67 GLN QB 42 no 85.0 75.0 0.714 0.951 0.238 16 2 yes 1.346 2 4
1 67 GLN QG 109 no 60.0 47.6 0.147 0.309 0.162 9 2 yes 1.395 1 2
1 69 GLY QA 143 no 55.0 58.2 0.416 0.714 0.298 7 0 yes 1.137 5 17
1 70 ASP QB 142 no 60.0 93.3 0.086 0.092 0.006 7 0 no 0.215 0 0
1 71 ARG QB 38 yes 90.0 88.3 4.666 5.283 0.617 17 4 yes 1.817 4 5
1 71 ARG QD 76 no 80.0 88.4 1.115 1.260 0.146 12 5 no 0.778 0 3
1 71 ARG QG 149 no 25.0 32.1 0.112 0.349 0.237 7 2 yes 1.166 2 5
1 72 ILE QG 13 yes 95.0 94.3 2.670 2.831 0.161 30 0 no 0.825 0 3
1 74 TRP QB 181 yes 100.0 100.0 0.113 0.113 0.000 5 0 no 0.023 0 0
1 75 ASP QB 198 yes 85.0 59.3 0.208 0.351 0.143 4 0 yes 1.225 2 2
1 76 LYS QB 57 no 100.0 88.7 0.726 0.819 0.093 14 6 no 0.420 0 0
1 76 LYS QD 70 no 65.0 50.2 0.565 1.125 0.560 13 7 yes 1.241 5 9
1 76 LYS QE 59 no 60.0 40.6 1.020 2.516 1.495 14 11 yes 1.791 15 24
1 76 LYS QG 53 no 55.0 13.5 0.090 0.672 0.581 15 9 yes 1.178 4 18
1 77 SER QB 141 yes 85.0 68.3 0.559 0.819 0.260 7 0 yes 1.343 3 3
1 78 LEU QB 197 no 100.0 100.0 0.677 0.677 0.000 4 0 no 0.015 0 0
1 78 LEU QD 46 no 100.0 99.6 28.670 28.778 0.108 15 2 no 0.418 0 0
1 79 GLN QB 48 no 100.0 85.5 3.927 4.592 0.665 15 4 yes 1.609 5 6
1 79 GLN QG 136 no 90.0 74.5 2.044 2.745 0.701 8 4 no 0.769 0 3
1 80 VAL QG 43 no 95.0 95.3 16.700 17.530 0.831 16 4 yes 2.738 3 9
1 81 TYR QB 223 no 55.0 64.8 0.616 0.950 0.334 3 1 no 0.995 0 8
1 82 ASN QB 114 no 90.0 7.5 0.005 0.072 0.067 9 3 no 0.636 0 2
1 83 MET QB 238 no 100.0 98.4 1.420 1.442 0.023 2 0 no 0.271 0 0
1 83 MET QG 108 no 55.0 29.8 0.440 1.477 1.037 9 2 yes 1.329 8 22
1 84 VAL QG 6 no 100.0 97.4 12.167 12.497 0.330 51 8 no 0.262 0 0
1 85 HIS QB 107 no 100.0 99.8 0.644 0.646 0.002 9 2 no 0.113 0 0
1 86 ARG QB 91 yes 100.0 65.7 0.424 0.645 0.221 11 3 yes 0.663 0 12
1 86 ARG QD 153 no 70.0 46.8 0.210 0.448 0.238 7 3 yes 0.688 0 10
1 86 ARG QG 99 no 60.0 67.4 1.432 2.123 0.691 10 4 yes 1.580 5 11
1 87 ILE QG 17 yes 100.0 99.3 0.312 0.314 0.002 27 2 no 0.122 0 0
1 89 SER QB 196 no 60.0 15.3 0.022 0.141 0.119 4 0 no 0.701 0 6
1 90 ASP QB 211 no 30.0 100.0 0.065 0.065 0.000 3 0 no 0.000 0 0
1 92 PHE QB 152 no 100.0 99.6 1.707 1.714 0.007 7 3 no 0.107 0 0
1 93 ILE QG 25 no 95.0 97.3 1.421 1.460 0.039 20 3 no 0.705 0 1
1 94 CYS QB 268 no 60.0 42.9 0.048 0.112 0.064 1 0 no 0.735 0 5
1 95 HIS QB 180 yes 100.0 99.7 0.560 0.561 0.002 5 0 no 0.121 0 0
1 99 GLN QB 132 no 100.0 98.6 2.729 2.768 0.039 8 3 no 0.769 0 1
1 99 GLN QG 90 no 30.0 15.7 0.152 0.968 0.815 11 3 yes 1.118 5 17
1 100 SER QB 164 no 70.0 43.0 0.052 0.120 0.068 6 0 no 0.680 0 2
1 101 PHE QB 237 no 90.0 93.8 0.014 0.015 0.001 2 0 no 0.417 0 0
1 103 VAL QG 140 no 50.0 41.7 0.197 0.473 0.276 7 0 yes 1.146 3 7
1 104 GLY QA 195 no 20.0 81.2 0.009 0.011 0.002 4 0 no 0.205 0 0
1 105 SER QB 94 yes 75.0 80.0 1.335 1.670 0.335 10 0 yes 1.763 2 4
1 106 ILE QG 163 no 75.0 47.1 0.207 0.441 0.233 6 0 yes 1.404 2 3
1 107 SER QB 236 no 65.0 90.0 0.106 0.118 0.012 2 0 no 0.414 0 0
1 108 PRO QB 235 no 85.0 100.0 0.508 0.508 0.000 2 0 no 0.032 0 0
1 109 ARG QB 104 no 65.0 26.3 0.184 0.702 0.517 9 1 no 0.770 0 7
1 109 ARG QD 123 no 50.0 6.9 0.133 1.940 1.807 8 1 yes 1.425 15 37
1 109 ARG QG 61 no 35.0 46.4 1.172 2.525 1.353 13 3 yes 1.574 7 35
1 110 ASP QB 222 no 95.0 94.5 0.397 0.420 0.023 3 1 no 0.484 0 0
1 111 PHE QB 162 no 55.0 95.3 0.324 0.340 0.016 6 0 no 0.301 0 0
1 112 ILE QG 27 yes 95.0 69.0 1.254 1.817 0.563 19 5 yes 1.436 6 9
1 113 ASP QB 116 no 95.0 100.0 0.048 0.048 0.000 9 4 no 0.337 0 0
1 114 LEU QB 14 no 45.0 12.8 0.294 2.286 1.993 30 11 yes 1.585 20 59
1 114 LEU QD 1 no 100.0 99.9 40.498 40.539 0.041 67 18 no 0.280 0 0
1 115 VAL QG 3 no 100.0 98.2 30.620 31.186 0.566 56 11 yes 0.734 0 21
1 116 TYR QB 120 no 95.0 82.0 0.247 0.301 0.054 8 0 no 0.982 0 1
1 117 ILE QG 194 yes 95.0 98.7 0.463 0.469 0.006 4 0 no 0.298 0 0
1 118 LYS QB 267 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.058 0 0
1 118 LYS QD 287 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 118 LYS QE 254 no 75.0 84.9 0.899 1.059 0.160 2 1 yes 1.609 1 1
1 118 LYS QG 266 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.458 0 0
1 119 ARG QB 286 no 20.0 100.0 0.017 0.017 0.000 1 1 no 0.000 0 0
1 119 ARG QD 127 no 70.0 61.8 1.031 1.668 0.637 8 2 yes 1.636 5 10
1 119 ARG QG 285 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 TYR QB 75 no 100.0 99.8 2.064 2.068 0.004 12 5 no 0.237 0 0
1 121 GLU QB 73 no 80.0 98.6 0.041 0.042 0.001 12 4 no 0.298 0 0
1 121 GLU QG 151 no 85.0 51.6 0.001 0.001 0.001 7 3 no 0.158 0 0
1 122 GLY QA 92 yes 100.0 96.9 1.330 1.373 0.043 11 4 no 0.312 0 0
1 123 ASN QB 204 no 15.0 85.0 0.003 0.003 0.001 4 2 no 0.100 0 0
1 124 MET QB 74 no 100.0 99.0 3.017 3.048 0.032 12 5 no 0.215 0 0
1 124 MET QG 137 no 100.0 99.8 2.335 2.339 0.004 8 5 no 0.113 0 0
1 125 ASN QB 221 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 126 ILE QG 96 yes 100.0 98.8 1.525 1.543 0.018 10 2 no 0.195 0 0
1 127 ILE QG 67 no 100.0 93.6 6.212 6.636 0.425 13 6 no 0.168 0 0
1 128 SER QB 220 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 129 SER QB 64 no 45.0 16.6 0.098 0.590 0.492 13 5 yes 1.217 3 10
1 130 LYS QB 21 no 25.0 40.0 0.263 0.657 0.394 23 13 yes 1.057 1 5
1 130 LYS QD 93 no 80.0 72.5 0.798 1.101 0.303 11 7 yes 1.567 3 5
1 130 LYS QE 138 no 80.0 35.0 0.198 0.564 0.366 8 6 yes 1.440 3 5
1 130 LYS QG 82 no 70.0 73.0 0.040 0.054 0.015 12 8 no 0.422 0 0
1 131 SER QB 219 no 75.0 36.9 0.061 0.165 0.104 3 1 no 0.646 0 6
1 132 VAL QG 2 no 85.0 87.3 13.471 15.426 1.954 56 9 yes 1.790 16 28
1 133 ASP QB 253 no 35.0 8.1 0.087 1.074 0.987 2 1 yes 1.501 7 9
1 134 PHE QB 37 no 100.0 99.1 5.339 5.386 0.048 17 2 no 0.327 0 0
1 135 PRO QB 150 no 100.0 96.2 1.088 1.131 0.043 7 3 no 0.357 0 0
1 135 PRO QD 157 no 70.0 100.0 0.100 0.100 0.000 7 4 no 0.000 0 0
1 135 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 136 GLU QB 47 no 75.0 56.8 0.597 1.053 0.455 15 4 no 0.692 0 3
1 136 GLU QG 97 no 75.0 33.4 0.383 1.147 0.765 10 3 no 0.826 0 5
1 137 TYR QB 28 no 50.0 5.7 0.113 1.966 1.854 19 6 yes 1.786 8 23
1 139 PRO QB 69 no 50.0 19.3 0.034 0.178 0.144 13 7 no 0.733 0 6
1 139 PRO QD 191 no 90.0 100.0 0.150 0.150 0.000 5 5 no 0.018 0 0
1 139 PRO QG 156 yes 95.0 96.9 0.145 0.149 0.005 7 4 no 0.256 0 0
1 140 SER QB 210 no 60.0 94.0 0.001 0.001 0.000 3 0 no 0.154 0 0
1 141 SER QB 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 ASN QB 102 no 35.0 97.8 0.057 0.058 0.001 9 0 no 0.117 0 0
1 143 TYR QB 85 no 100.0 86.2 0.879 1.020 0.141 11 1 no 0.733 0 6
1 144 ILE QG 89 no 60.0 17.6 0.289 1.640 1.351 11 3 yes 1.197 4 20
1 145 ARG QB 118 no 75.0 99.9 0.592 0.592 0.001 9 8 no 0.256 0 0
1 145 ARG QD 207 no 80.0 30.4 0.005 0.018 0.012 4 3 no 0.308 0 0
1 145 ARG QG 80 no 55.0 45.3 0.334 0.737 0.403 12 6 yes 1.421 3 8
1 146 GLY QA 193 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 148 ASN QB 233 no 30.0 30.5 0.196 0.642 0.446 2 0 yes 1.291 4 12
1 149 HIS QB 232 no 45.0 63.3 0.222 0.351 0.129 2 0 yes 1.283 3 7
1 150 PRO QB 155 no 95.0 86.1 0.429 0.498 0.069 7 4 no 0.806 0 2
1 151 CYS QB 161 no 80.0 89.2 0.268 0.300 0.032 6 0 no 0.559 0 1
1 152 GLY QA 41 yes 100.0 98.0 0.435 0.444 0.009 17 8 no 0.168 0 0
1 153 PHE QB 33 no 90.0 69.0 0.549 0.796 0.247 18 7 no 0.042 0 0
1 154 VAL QG 5 no 100.0 99.9 26.921 26.947 0.027 53 14 no 0.215 0 0
1 155 CYS QB 36 no 55.0 42.4 0.752 1.774 1.022 17 2 yes 1.480 9 17
1 156 SER QB 179 yes 75.0 91.6 1.489 1.626 0.137 5 0 no 0.703 0 5
1 157 PRO QB 176 no 95.0 97.5 0.225 0.231 0.006 6 4 no 0.327 0 0
1 157 PRO QD 81 no 100.0 88.9 1.062 1.195 0.133 12 8 no 0.101 0 0
1 157 PRO QG 79 yes 95.0 96.0 1.736 1.808 0.072 12 6 no 0.091 0 0
1 158 MET QB 35 no 100.0 99.3 1.826 1.839 0.014 17 2 no 0.183 0 0
1 158 MET QG 26 no 15.0 43.9 0.195 0.444 0.249 19 2 no 0.721 0 9
1 159 GLU QB 146 no 75.0 50.5 0.163 0.323 0.160 7 1 no 0.487 0 0
1 159 GLU QG 252 no 15.0 80.1 0.001 0.001 0.000 2 1 no 0.000 0 0
1 160 GLU QB 88 no 100.0 93.5 0.332 0.355 0.023 11 3 no 0.225 0 0
1 160 GLU QG 134 no 65.0 85.4 0.313 0.366 0.053 8 4 yes 0.794 0 13
1 162 PRO QB 113 no 100.0 100.0 0.675 0.675 0.000 9 3 no 0.056 0 0
1 162 PRO QD 131 no 100.0 92.6 0.452 0.488 0.036 8 3 no 0.236 0 0
1 162 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 164 TYR QB 173 no 100.0 99.9 1.484 1.485 0.001 6 2 no 0.091 0 0
1 165 SER QB 187 no 85.0 70.8 0.127 0.179 0.052 5 1 no 0.553 0 3
1 166 LYS QB 68 no 20.0 53.3 0.051 0.096 0.045 13 7 yes 1.150 7 15
1 166 LYS QD 55 yes 100.0 95.8 0.881 0.919 0.039 15 12 no 0.411 0 0
1 166 LYS QE 83 no 80.0 17.0 0.071 0.420 0.348 12 9 no 0.849 0 1
1 166 LYS QG 45 no 70.0 25.7 0.341 1.325 0.984 16 12 no 0.466 0 0
1 167 LEU QB 51 no 100.0 61.1 0.262 0.428 0.166 15 7 yes 1.532 1 1
1 167 LEU QD 11 no 100.0 99.0 6.119 6.177 0.059 35 13 no 0.337 0 0
1 168 VAL QG 4 no 100.0 89.9 21.093 23.459 2.367 56 21 yes 0.721 0 14
1 169 MET QB 78 yes 100.0 99.9 0.557 0.557 0.001 12 6 no 0.177 0 0
1 169 MET QG 87 no 95.0 92.1 1.921 2.084 0.164 11 3 yes 1.371 1 3
1 170 PHE QB 201 no 65.0 39.9 0.556 1.394 0.838 4 1 yes 1.816 6 6
1 171 VAL QG 40 yes 75.0 75.3 0.844 1.121 0.277 17 5 yes 1.137 2 6
1 172 GLN QB 172 no 95.0 89.4 0.289 0.324 0.034 6 2 no 0.728 0 1
1 172 GLN QG 112 no 40.0 35.8 0.171 0.478 0.307 9 3 yes 1.038 1 7
1 174 GLU QB 168 no 85.0 57.6 0.273 0.474 0.201 6 1 no 0.945 0 5
1 174 GLU QG 130 no 80.0 72.5 0.558 0.769 0.212 8 3 yes 1.691 1 2
1 175 MET QB 129 no 95.0 98.6 1.314 1.332 0.018 8 3 no 0.437 0 0
1 175 MET QG 186 no 85.0 80.6 0.043 0.053 0.010 5 1 no 0.617 0 2
1 176 ARG QB 115 no 65.0 48.9 0.364 0.744 0.380 9 4 yes 1.671 3 6
1 176 ARG QD 206 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 176 ARG QG 111 no 50.0 68.0 0.408 0.600 0.192 9 3 yes 1.115 1 4
1 177 GLY QA 192 no 100.0 95.4 0.026 0.028 0.001 4 0 no 0.556 0 1
1 178 LYS QB 218 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 178 LYS QD 265 no 65.0 42.3 0.004 0.009 0.005 1 0 no 0.213 0 0
1 178 LYS QG 251 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 179 LEU QB 16 no 85.0 97.1 0.646 0.666 0.019 29 12 no 0.261 0 0
1 179 LEU QD 12 no 80.0 99.1 5.655 5.706 0.051 33 11 no 0.485 0 0
1 180 SER QB 110 no 75.0 85.8 1.168 1.362 0.193 9 3 no 0.964 0 5
1 182 SER QB 200 no 35.0 28.9 0.032 0.112 0.080 4 1 no 0.719 0 3
1 183 ILE QG 19 yes 90.0 89.3 0.385 0.431 0.046 24 2 no 0.301 0 0
1 184 ILE QG 20 yes 100.0 98.7 0.983 0.996 0.012 23 5 no 0.280 0 0
1 185 GLU QB 126 no 55.0 54.3 0.006 0.010 0.005 8 2 no 0.138 0 0
1 185 GLU QG 106 yes 90.0 97.5 0.176 0.180 0.004 9 2 no 0.160 0 0
1 186 LYS QB 32 no 85.0 57.8 0.266 0.460 0.194 18 5 yes 1.011 1 5
1 186 LYS QD 117 no 80.0 95.5 1.050 1.099 0.049 9 6 no 0.610 0 1
1 186 LYS QE 77 no 75.0 83.9 0.727 0.867 0.140 12 6 no 0.691 0 4
1 186 LYS QG 66 no 85.0 61.8 0.736 1.190 0.454 13 6 yes 1.554 3 7
1 188 MET QB 72 no 100.0 98.9 2.807 2.839 0.032 12 2 no 0.324 0 0
1 189 PRO QB 231 no 100.0 99.9 0.277 0.277 0.000 2 0 no 0.039 0 0
1 189 PRO QD 167 no 80.0 86.1 0.016 0.019 0.003 6 1 no 0.324 0 0
1 189 PRO QG 209 no 95.0 96.7 0.033 0.034 0.001 3 0 no 0.066 0 0
1 190 SER QB 119 no 45.0 28.8 0.093 0.323 0.230 8 0 yes 1.112 3 8
1 191 ASN QB 84 no 100.0 99.9 0.717 0.718 0.000 11 1 no 0.055 0 0
1 192 LEU QB 62 no 100.0 99.3 0.755 0.761 0.006 13 4 no 0.152 0 0
1 192 LEU QD 52 no 80.0 95.7 4.784 5.001 0.218 15 9 no 0.955 0 6
1 193 VAL QG 31 no 85.0 61.3 1.686 2.750 1.064 18 4 yes 1.478 10 19
1 194 ASN QB 56 no 85.0 80.7 6.413 7.944 1.531 14 4 yes 1.887 3 10
1 195 PHE QB 178 no 30.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 196 ILE QG 22 yes 100.0 98.0 0.306 0.312 0.006 22 0 no 0.194 0 0
1 197 LEU QB 98 no 100.0 88.2 0.248 0.281 0.033 10 4 no 0.701 0 1
1 197 LEU QD 34 no 85.0 87.0 9.113 10.470 1.357 18 8 yes 1.970 11 17
1 198 ASN QB 122 no 65.0 19.8 0.162 0.820 0.658 8 1 yes 1.176 3 15
1 200 LYS QB 44 no 95.0 89.1 1.180 1.324 0.144 16 7 no 0.887 0 2
1 200 LYS QD 65 no 85.0 87.4 1.607 1.839 0.232 13 6 yes 1.593 2 4
1 200 LYS QE 50 no 55.0 69.5 0.345 0.496 0.151 15 7 yes 1.191 1 4
1 200 LYS QG 58 no 80.0 74.7 0.004 0.005 0.001 14 7 no 0.141 0 0
1 201 ASP QB 95 no 50.0 100.0 0.151 0.151 0.000 10 2 no 0.023 0 0
1 202 GLY QA 29 no 80.0 78.7 0.825 1.048 0.224 18 2 no 0.977 0 5
1 203 ILE QG 86 no 95.0 97.1 0.746 0.768 0.022 11 2 no 0.417 0 0
1 204 LYS QB 30 no 75.0 56.3 0.464 0.825 0.360 18 3 no 0.947 0 13
1 204 LYS QD 175 no 70.0 58.1 0.271 0.467 0.196 6 3 no 0.862 0 7
1 204 LYS QE 189 no 20.0 59.9 0.035 0.058 0.023 5 3 no 0.507 0 1
1 204 LYS QG 63 no 90.0 85.3 0.004 0.005 0.001 13 5 no 0.262 0 0
1 206 HIS QB 125 no 55.0 80.1 0.706 0.882 0.176 8 2 yes 1.341 11 11
1 207 ARG QD 128 no 65.0 43.6 0.131 0.301 0.169 8 3 no 0.815 0 4
1 207 ARG QG 148 no 65.0 2.2 0.003 0.143 0.140 7 2 no 0.786 0 4
1 209 PRO QD 171 no 55.0 100.0 0.077 0.077 0.000 6 2 no 0.000 0 0
1 209 PRO QG 228 no 20.0 99.5 0.082 0.082 0.000 3 2 no 0.093 0 0
1 210 SER QB 208 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 211 ARG QD 264 no 25.0 48.0 0.043 0.090 0.047 1 0 no 0.450 0 0
1 211 ARG QG 259 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 212 ARG QG 227 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 213 GLY QA 263 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 214 PHE QB 262 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 216 HIS QB 261 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 217 ASN QB 260 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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